4-Bromo-2-chlorobenzoic acid

C₇H₄BrClO₂CAS 59748-90-2235.46 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₇H₄BrClO₂
Molar mass: 235.46 g/mol
Exact mass: 233.9083 Da
Melting point: 166–167 °C
logP: 2.80Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed87% of notifiers
H315 Causes skin irritation10.9% of notifiers
H319 Causes serious eye irritation13% of notifiers
H400 Very toxic to aquatic life87% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P273, P280, P301+P316, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, P391, P405, P501

Identifiers

CAS number

59748-90-2

SMILES

O=C(O)c1ccc(Br)cc1Cl

InChIKey

JAVZWSOFJKYSDY-UHFFFAOYSA-N

InChI

InChI=1S/C7H4BrClO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names

Benzoic acid, 4-bromo-2-chloro-
2-Chloro-4-bromobenzoic acid

Work with 4-Bromo-2-chlorobenzoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Bromophthalic acid6968-28-168 % similar 2-Chloro-4-hydroxybenzoic acid56363-84-967 % similar 2,4-Dichlorobenzoic acid50-84-064 % similar 2,4-Dibromobenzoic acid611-00-764 % similar 4-Bromo-2-hydroxybenzoic acid1666-28-062 % similar 2-Amino-4-bromobenzoic acid20776-50-562 % similar 4-Bromo-2,6-dichlorobenzoic acid232275-51-361 % similar 4-Bromo-2-fluorobenzoic acid112704-79-760 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Bromo-5-chlorosalicylaldehyde19652-32-5 5-Bromo-2-chlorobenzoic acid21739-92-4 2-Bromo-5-chlorobenzoic acid21739-93-5 4-Bromo-3-chlorobenzoic acid25118-59-6 3-Bromo-5-chlorobenzoic acid42860-02-6 3-Bromo-4-chlorobenzoic acid42860-10-6 3-Bromo-2-chlorobenzoic acid56961-27-4 p-Bromophenyl chloroformate7693-44-9

Elsewhere

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